REMARK Name = BDB030791 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.524 1.105 -0.433 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.892 0.799 -0.348 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.474 -0.286 -1.042 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -3.931 -0.581 -0.964 0.00 0.00 +0.056 A ATOM 5 N LIG 1 -4.754 0.338 -0.325 0.00 0.00 -0.336 N ATOM 6 H LIG 1 -4.410 1.291 -0.275 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.670 -0.010 0.761 0.00 0.00 +0.111 C ATOM 8 C LIG 1 -6.041 -1.504 0.761 0.00 0.00 +0.254 C ATOM 9 O LIG 1 -6.596 -1.913 -0.504 0.00 0.00 -0.459 OA ATOM 10 C LIG 1 -5.854 -1.933 -1.644 0.00 0.00 +0.346 C ATOM 11 O LIG 1 -6.395 -2.147 -2.725 0.00 0.00 -0.245 OA ATOM 12 C LIG 1 -4.396 -1.703 -1.549 0.00 0.00 +0.145 A ATOM 13 C LIG 1 -3.498 -2.659 -2.243 0.00 0.00 +0.267 A ATOM 14 N LIG 1 -2.179 -2.270 -2.441 0.00 0.00 -0.310 N ATOM 15 C LIG 1 -1.312 -3.155 -3.208 0.00 0.00 +0.152 C ATOM 16 O LIG 1 -3.924 -3.758 -2.595 0.00 0.00 -0.267 OA ATOM 17 C LIG 1 -1.641 -1.106 -1.822 0.00 0.00 +0.054 A ATOM 18 C LIG 1 -0.282 -0.779 -1.944 0.00 0.00 +0.028 A ATOM 19 C LIG 1 0.261 0.319 -1.271 0.00 0.00 +0.025 A ENDROOT BRANCH 7 20 ATOM 20 C LIG 1 -6.884 0.870 0.626 0.00 0.00 +0.012 C ATOM 21 C LIG 1 -7.682 1.279 1.840 0.00 0.00 +0.006 C ATOM 22 C LIG 1 -6.853 2.300 1.110 0.00 0.00 +0.006 C ENDBRANCH 7 20 BRANCH 1 23 ATOM 23 N LIG 1 -0.026 2.228 0.256 0.00 0.00 -0.298 N ATOM 24 H LIG 1 -0.700 2.655 0.882 0.00 0.00 +0.154 HD BRANCH 23 27 ATOM 25 C LIG 1 3.513 1.849 0.977 0.00 0.00 +0.220 A ATOM 26 N LIG 1 2.257 1.568 0.588 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 1.295 2.509 0.694 0.00 0.00 +0.147 A ATOM 28 C LIG 1 1.586 3.768 1.198 0.00 0.00 +0.099 A ATOM 29 CL LIG 1 0.409 5.007 1.380 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 2.888 3.979 1.575 0.00 0.00 +0.137 A ATOM 31 N LIG 1 3.854 3.045 1.478 0.00 0.00 -0.221 NA BRANCH 25 40 ATOM 32 C LIG 1 4.630 -2.895 0.357 0.00 0.00 +0.015 C ATOM 33 C LIG 1 5.082 -1.543 0.907 0.00 0.00 +0.073 C ATOM 34 C LIG 1 6.323 -1.029 0.200 0.00 0.00 +0.257 C ATOM 35 F LIG 1 6.041 -0.847 -1.117 0.00 0.00 -0.205 F ATOM 36 F LIG 1 7.302 -1.975 0.242 0.00 0.00 -0.205 F ATOM 37 C LIG 1 6.871 0.252 0.827 0.00 0.00 +0.073 C ATOM 38 C LIG 1 7.685 1.053 -0.191 0.00 0.00 +0.015 C ATOM 39 C LIG 1 5.769 1.098 1.476 0.00 0.00 +0.117 C ATOM 40 N LIG 1 4.487 0.866 0.832 0.00 0.00 -0.299 N ATOM 41 C LIG 1 3.971 -0.501 0.755 0.00 0.00 +0.117 C ENDBRANCH 25 40 ENDBRANCH 23 27 ENDBRANCH 1 23 TORSDOF 4